Śledź, P., & Caflisch, A. (2018). Protein structure-based drug design: From docking to molecular dynamics. Current Opinion in Structural Biology, 48, 93-102. https://doi.org/10.1016/j.sbi.2017.10.010 (Original work published)

Marchand, J.-R., Dalle Vedove, A., Lolli, G., & Caflisch, A. (2017). Discovery of inhibitors of four bromodomains by fragment-anchored ligand docking. Journal of Chemical Information and Modeling, 57(10), 2584-2597. https://doi.org/10.1021/acs.jcim.7b00336 (Original work published)

Peón, A., Robles, A., Blanco, B., Convertino, M., Thompson, P., Hawkins, A. R., … González-Bello, C. (2017). Reducing the flexibility of type II dehydroquinase for inhibition: A fragment-based approach and molecular dynamics study. ChemMedChem, 12(18), 1512-1524. https://doi.org/10.1002/cmdc.201700396 (Original work published)

Unzue, A., Xu, M., Dong, J., Wiedmer, L., Spiliotopoulos, D., Caflisch, A., & Nevado, C. (2016). Fragment-based design of selective nanomolar ligands of the CREBBP bromodomain. Journal of Medicinal Chemistry, 59(4), 1350-1356. https://doi.org/10.1021/acs.jmedchem.5b00172 (Original work published)

Zhao, H., & Caflisch, A. (2015). Current kinase inhibitors cover a tiny fraction of fragment space. Bioorganic & Medicinal Chemistry Letters, 25(11), 2372-2376. https://doi.org/10.1016/j.bmcl.2015.04.005

Dong, J., Zhao, H., Zhou, T., Spiliotopoulos, D., Rajendran, C., Li, X.-D., … Caflisch, A. (2015). Structural analysis of the binding of type I, I1/2, and II inhibitors to eph tyrosine kinases. ACS Medicinal Chemistry Letters, 6(1), 79-83. https://doi.org/10.1021/ml500355x (Original work published)

Pevzner, Y., Frugier, E., Schalk, V., Caflisch, A., & Woodcock, H. L. (2014). Fragment-based docking: Development of the CHARMMing Web user interface as a platform for computer-aided drug design. Journal of Chemical Information and Modeling, 54(9), 2612-2620. https://doi.org/10.1021/ci500322k (Original work published)

Zhao, H., Dong, J., Lafleur, K., Nevado, C., & Caflisch, A. (2012). Discovery of a novel chemotype of tyrosine kinase inhibitors by fragment-based docking and molecular dynamics. ACS Medicinal Chemistry Letters, 3(10), 834-838. https://doi.org/10.1021/ml3001984